5-[(4-benzylpiperidin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 582728
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c28-23(25-16-20-7-4-10-24-15-20)22-14-21(29-26-22)17-27-11-8-19(9-12-27)13-18-5-2-1-3-6-18/h1-7,10,14-15,19H,8-9,11-13,16-17H2,(H,25,28)
• InChIKey: WDSIKXOZLDRYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzyl-1-piperidinyl)methyl]-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.132894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7423547
• LogD (pH = 7.4): 2.4810686
• Log P: 2.8819144
• Molar Refractivity: 113.3656 cm^3
• Polarizability: 42.88977 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.54
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7